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Search term: Cc1cccc2n(Cc3cccc(c3)C(N)=N)c(cc12)C(=O)NCc1cc(Cl)cc(Cl)c1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 1-(3-Carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide | C25H22Cl2N4O

1-(3-Carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide

  • Molecular FormulaC25H22Cl2N4O
  • Average mass465.374 Da
  • Monoisotopic mass464.117065 Da
  • ChemSpider ID394199

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(3-Carbamimidoylbenzyl)-N-(3,5-dichlorbenzyl)-4-methyl-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
1-(3-Carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide [ACD/IUPAC Name]
1-(3-Carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-méthyl-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
1H-Indole-2-carboxamide, 1-[[3-(aminoiminomethyl)phenyl]methyl]-N-[(3,5-dichlorophenyl)methyl]-4-methyl- [ACD/Index Name]
1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dichloro-benzylamide
2-Carboxyindole Scaffold 47
CMB

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 29.82
ACD/KOC (pH 5.5): 106.81
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 30.00
ACD/KOC (pH 7.4): 107.49
Polar Surface Area: 84 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 344.7±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-016  (Modified Grain method)
    Subcooled liquid VP: 8.43E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003592
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -17.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5129
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9725
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12E-010 Pa (8.43E-013 mm Hg)
  Log Koa (Koawin est  ): 23.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+004 
       Octanol/air (Koa) model:  7.57E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2410 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.074E+007
      Log Koc:  7.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.277 (BCF = 1.894e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+015  hours   (2.298E+014 days)
    Half-Life from Model Lake : 6.017E+016  hours   (2.507E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.07e-007       1.19         1000       
   Water     0.826           4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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